ChemSpider 2D Image | protionamide | C9H12N2S

protionamide

  • Molecular FormulaC9H12N2S
  • Average mass180.270 Da
  • Monoisotopic mass180.072113 Da
  • ChemSpider ID579891

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14222-60-7 [RN]
2031
238-093-7 [EINECS]
2-Propyl-4-pyridincarbothioamid [German] [ACD/IUPAC Name]
2-Propyl-4-pyridinecarbothioamide [ACD/IUPAC Name]
2-Propyl-4-pyridinecarbothioamide [French] [ACD/IUPAC Name]
2-propylpyridine-4-carbothioamide
4-Pyridinecarbothioamide, 2-propyl- [ACD/Index Name]
76YOO33643
Prothionamide [JP15]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS094779 [DBID]
AIDS-094779 [DBID]
BRN 0118164 [DBID]
D01195 [DBID]
KBio3_002911 [DBID]
MFCD00464119 [DBID]
MLS000042521 [DBID]
RP 9778 [DBID]
SMR000047660 [DBID]
SPBio_000057 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 310.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.5±28.4 °C
Index of Refraction: 1.607
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.54
ACD/KOC (pH 5.5): 199.47
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.73
ACD/KOC (pH 7.4): 202.80
Polar Surface Area: 71 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 158.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    MP  (exp database):  136.7 deg C
    Subcooled liquid VP: 0.00159 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.063e+004
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92358 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7720
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2878
   Biowin6 (MITI Non-Linear Model):   0.1725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4476
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 9.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  0.00063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4905 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.5
      Log Koc:  2.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.852 (BCF = 7.107)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.877E+005  hours   (3.282E+004 days)
    Half-Life from Model Lake : 8.593E+006  hours   (3.58E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00936         10.1         1000       
   Water     22.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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